Molecule

ID:103421

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₆
Molecular Mass
233.2185
Exact Mass
233.08993721
Charge
0
InChI
InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey
IWTIBPIVCKUAHK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN(CCC(=O)O)CCC(=O)O
Isomeric Smiles
OC(=O)CCN(CCC(=O)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.6606965
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-7.3210917
LogD (pH = 7.4)
-10.132811
Log P
-3.6891427
Molar Refractivity
52.3401
Polarizability
20.633377
Polar Surface Area
115.14
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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